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Nicola Marzari

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Publications associées (234)

Wannier90 as a community code: new features and applications

Nicola Marzari, Giovanni Pizzi, Marco Gibertini, Lorenzo Paulatto, Hyungjun Lee, Daniel John Gilles Marchand, Antimo Marrazzo, Samuel Poncé, Junfeng Qiao

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representi ...

2020

Self-consistent DFT

Nicola Marzari, Matteo Cococcioni, Iurii Timrov

Contradictory theoretical results for oxygen vacancies in SrTiO3 (STO) were often related to the peculiar properties of STO, which is a d(0) transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time, density functional th ...

AMER PHYSICAL SOC2020

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Matteo Cococcioni, Iurii Timrov, Francesco Aquilante, Luca Binci

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

AMER PHYSICAL SOC2020

Electrosorption at metal surfaces from first principles

Nicola Marzari

Electrosorption of solvated species at metal electrodes is a most fundamental class of processes in interfacial electrochemistry. Here, we use its sensitive dependence on the electric double layer to assess the performance of ab initio thermodynamics appro ...

NATURE PUBLISHING GROUP2020

Intrinsic edge excitons in two-dimensional MoS2

Nicola Marzari, Marco Gibertini, Andrea Ferretti

Using accurate first-principles calculations based on many-body perturbation theory, we predict that two-dimensional MoS2 hosts edge excitons with universal character, intrinsic to the existence of edges and lying well below the onset of bulk features. The ...

AMER PHYSICAL SOC2020

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

Sebastiaan Philippe Huber, Nicolas Frank Mounet, Nicola Marzari, Fernando Gargiulo, Andrea Cepellotti, Giovanni Pizzi, Leonid Kahle, Aliaksandr Yakutovich, Andrius Merkys, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Boris Kozinsky, Christoph Leopold Talirz, Elsa Passaro, Conrad Johnston, Casper Welzel Andersen, Carl Simon Adorf, Francisco Fernando Ramirez

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

2020

Bulk and Surface Electronic Structure of the Dual-Topology Semimetal Pt2HgSe3

Nicola Marzari, Marco Gibertini, Antimo Marrazzo

We report high-resolution angle-resolved photoemission measurements on single crystals of Pt2HgSe3 grown by high-pressure synthesis. Our data reveal a gapped Dirac nodal line whose (001) projection separates the surface Brillouin zone in topological and tr ...

AMER PHYSICAL SOC2020

Quantum ESPRESSO toward the exascale

Roberto Car, Nicola Marzari, Iurii Timrov, Andrea Ferretti

Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, ...

AMER INST PHYSICS2020

Generalization of Fourier’s Law into Viscous Heat Equations

Nicola Marzari, Andrea Cepellotti, Michele Simoncelli

Heat conduction in dielectric crystals originates from the dynamics of atomic vibrations, whose evolution is well described by the linearized Boltzmann transport equation for the phonon populations. Recently, it was shown that thermal conductivity can be r ...

American Physical Society2020

Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3

Nicola Marzari, Marco Gibertini, Antimo Marrazzo

Recently, the very first large-gap Kane-Mele quantum spin Hall insulator was predicted to be monolayer jacutingaite (Pt2HgSe3), a naturally occurring exfoliable mineral discovered in Brazil in 2008. The stacking of quantum spin Hall monolayers into a van-d ...

AMER PHYSICAL SOC2020

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Xinyu Zhang, Nicola Marzari, Piyush Agrawal, Matteo Cococcioni, Artur Braun, Iurii Timrov, Daniele Passerone

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

AMER PHYSICAL SOC2020

Evidence of Large Polarons in Photoemission Band Mapping of the Perovskite Semiconductor CsPbBr3

Marco Grioni, Majed Chergui, Alberto Crepaldi, Nicola Marzari, Nicola Colonna, Gianmarco Gatti, Serhii Polishchuk, Thomas Roland Barillot, Michele Puppin, Riccardo De Gennaro, Matthias Wolf

Lead-halide perovskite (LHP) semiconductors are emergent optoelectronic materials with outstanding transport properties which are not yet fully understood. We find signatures of large polaron formation in the electronic structure of the inorganic LHP CsPbB ...

AMER PHYSICAL SOC2020

Role of OH Intermediates during the Au Oxide Electro-Reduction at Low pH Elucidated by Electrochemical Surface-Enhanced Raman Spectroscopy and Implicit Solvent Density Functional Theory

Nicola Marzari, Francesco Nattino

Molecular understanding of the electrochemical oxidation of metals and the electro-reduction of metal oxides is of pivotal importance for the rational design of catalyst-based devices where metal(oxide) electrodes play a crucial role. Operando monitoring a ...

AMER CHEMICAL SOC2020

Operando XANES from first-principles and its application to iridium oxide

Nicola Marzari, Francesco Nattino

Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction mechanism on irid ...

ROYAL SOC CHEMISTRY2020

High-throughput computational screening for solid-state Li-ion conductors

Nicola Marzari, Leonid Kahle, Aris Marcolongo

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 140 ...

ROYAL SOC CHEMISTRY2020

2-D Materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope

Nicola Marzari, Cédric Klinkert, Davide Campi

Due to their remarkable properties, single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However, the known 2-D semiconducting components, essentially transition metal di ...

AMER CHEMICAL SOC2020

Materials Cloud, a platform for open computational science

Sebastiaan Philippe Huber, Nicola Marzari, Fernando Gargiulo, Giovanni Pizzi, Aliaksandr Yakutovich, Berend Smit, Martin Uhrin, Snehal Pramod Kumbhar, Spyros Zoupanos, Christoph Leopold Talirz, Elsa Passaro, Casper Welzel Andersen, Daniele Passerone

Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts (1) archival and dissemination services for raw and curated data, together with their ...

2020

The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study

Nicola Marzari, Leonid Kahle, Aris Marcolongo, Xi Cheng

We study the oxo-hexametallate Li7TaO6 with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of similar to 0.29 eV and a high ionic conductivity of 5.7 x 10(-4) S cm(-1) at room temperature (30 ...

ELSEVIER2020

Efficient Kr/Xe separation from triangular g-C(3)N(4)nanopores, a simulation study

Nicola Marzari, Nicola Colonna, Kumar Varoon Agrawal, Davide Campi, Luis Francisco Villalobos Vazquez de la Parra

Poly(triazine imide) or PTI is a promising material for molecular sieving membranes, thanks to its atom-thick ordered lattice with an extremely high density (1.6 x 10(14)pores per cm(2)) of triangular-shaped nanopores of similar to 0.34 nm diameter. Here, ...

Royal Society of Chemistry2020

Li4-xGe1-xPxO4, a Potential Solid-State Electrolyte for All-Oxide Microbatteries

Nicola Marzari, Leonid Kahle, Giuliana Materzanini

Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium-metal anodes. Here, we studied a compound in the lithium superionic conductor (LISICON) family, i.e., Li4-xGe1-xPxO4 (L ...

AMER CHEMICAL SOC2020

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